[ase-users] Formation of Ni/Au alloy

[Peterson, Andrew]

I may not understand what you are trying to do, but I would probably just
make a four-layer-deep slab of Ni and change the top layer's symbols to Au.
E.g.,

from ase.build import fcc111

slab = fcc111('Ni', size=(2, 2, 4), vacuum=6.)for atom in slab:
    if atom.tag == 1:
        atom.symbol = 'Au'

​This puts the Au atoms where the top layer of Ni was. If you want each Au
atom directly over the Ni atom in the next layer, you can add some
translate commands; e.g.,

from ase.build import fcc111

slab = fcc111('Ni', size=(2, 2, 4), vacuum=6.)
translate_x = slab[11].x - slab[15].x
translate_y = slab[11].y - slab[15].y
for atom in slab:
    if atom.tag == 1:
        atom.symbol = 'Au'
        atom.x += translate_x
        atom.y += translate_y

​
But maybe stack does something else I'm not aware of...

Andy






On Fri, Jun 16, 2017 at 1:01 PM, Punit Kumar via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hello ase users
>
> I am trying to make Ni/Au alloy by stacking a single layer of gold fcc111
> of 2x2 atoms over a 2x2x3 Ni fcc111 slab. The code which I am using is
> attached below.
> The problem which I am facing is that the structure of the alloy is not
> appropriate as the gold layer is not perfectly aligned over the Ni slab.
> When I used a distance of 5(in script file) between gold layer and Ni slab,
> the gold layer comes out of cell while Ni slab remains in the cell. While
> when distance is 3 the alloy structure is totally a mess. What all I want
> is to make an alloy structure with gold layer exactly align over Ni slab.
> What and how parameters with in stack function I have to set so that I get
> an alloy with gold atoms align over ni slab. Since there is no such
> tutorial is given in ase website it becomes difficult for me to tackle this
> problem. Any help is very useful for me.
>
> Thank You
>
> Punit
>
> IIT Bombay
>
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-- 
Andrew Peterson
Assistant Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst
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